N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline

C71H47N — CID 129256107

About N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline

N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline (PubChem CID 129256107) has the molecular formula C71H47N and a molecular weight of 914.16 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline
• PubChem CID: 129256107
• Molecular Formula: C71H47N
• Molecular Weight: 914.16 g/mol
• Exact Mass: 913.37
• IUPAC Name: N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4cccc(-c5cccc6c5-c5cc(-c7ccccc7)ccc5C65c6ccccc6-c6ccccc65)c4)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C71H47N/c1-3-16-48(17-4-1)50-32-39-57(40-33-50)72(59-43-36-53(37-44-59)61-27-14-21-52-20-7-8-24-60(52)61)58-41-34-51(35-42-58)54-22-13-23-56(46-54)62-28-15-31-69-70(62)65-47-55(49-18-5-2-6-19-49)38-45-68(65)71(69)66-29-11-9-25-63(66)64-26-10-12-30-67(64)71/h1-47H
• InChIKey: NTJAGLDFDJJCBU-UHFFFAOYSA-N
• XLogP: 18.99
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.16
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline?

The IUPAC name of N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline (CID 129256107) is N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline.

What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline?

The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline is c1ccc(-c2ccc(N(c3ccc(-c4cccc(-c5cccc6c5-c5cc(-c7ccccc7)ccc5C65c6ccccc6-c6ccccc65)c4)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1.

What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline?

The InChIKey is NTJAGLDFDJJCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H47N/c1-3-16-48(17-4-1)50-32-39-57(40-33-50)72(59-43-36-53(37-44-59)61-27-14-21-52-20-7-8-24-60(52)61)58-41-34-51(35-42-58)54-22-13-23-56(46-54)62-28-15-31-69-70(62)65-47-55(49-18-5-2-6-19-49)38-45-68(65)71(69)66-29-11-9-25-63(66)64-26-10-12-30-67(64)71/h1-47H.

What are the key properties of N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline?

N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline has a molecular weight of 914.16 g/mol, XLogP of 18.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyl-9,9'-spirobi[fluorene]-4-yl)phenyl]phenyl]aniline is sourced from PubChem (CID 129256107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).